methyl 6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoate

C27H28N2O3S — CID 69431600

IUPACmethyl 6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2nc(SCc3ccccc3)n(-c3ccccc3)c2c1
InChIInChI=1S/C27H28N2O3S/c1-31-26(30)15-9-4-10-18-32-23-16-17-24-25(19-23)29(22-13-7-3-8-14-22)27(28-24)33-20-21-11-5-2-6-12-21/h2-3,5-8,11-14,16-17,19H,4,9-10,15,18,20H2,1H3
InChIKeyQAPGDMOICNKYOH-UHFFFAOYSA-N
MW460.60 g/mol
LogP6.43
Rot. Bonds11

About methyl 6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoate

methyl 6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoate (PubChem CID 69431600) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is methyl 6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoate
PubChem CID69431600
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Namemethyl 6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2nc(SCc3ccccc3)n(-c3ccccc3)c2c1
InChIInChI=1S/C27H28N2O3S/c1-31-26(30)15-9-4-10-18-32-23-16-17-24-25(19-23)29(22-13-7-3-8-14-22)27(28-24)33-20-21-11-5-2-6-12-21/h2-3,5-8,11-14,16-17,19H,4,9-10,15,18,20H2,1H3
InChIKeyQAPGDMOICNKYOH-UHFFFAOYSA-N
XLogP6.43
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoate?
The IUPAC name of methyl 6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoate (CID 69431600) is methyl 6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoate.
What is the SMILES notation for methyl 6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoate?
The canonical SMILES for methyl 6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoate is COC(=O)CCCCCOc1ccc2nc(SCc3ccccc3)n(-c3ccccc3)c2c1.
What is the InChIKey of methyl 6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoate?
The InChIKey is QAPGDMOICNKYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-31-26(30)15-9-4-10-18-32-23-16-17-24-25(19-23)29(22-13-7-3-8-14-22)27(28-24)33-20-21-11-5-2-6-12-21/h2-3,5-8,11-14,16-17,19H,4,9-10,15,18,20H2,1H3.
What are the key properties of methyl 6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoate?
methyl 6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoate has a molecular weight of 460.60 g/mol, XLogP of 6.43, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-benzylsulfanyl-3-phenylbenzimidazol-5-yl)oxyhexanoate is sourced from PubChem (CID 69431600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).